Source code for tests.test_server

import os

from chemsmart.settings.executable import GaussianExecutable, ORCAExecutable
from chemsmart.settings.server import Server




class TestServer:


    def test_server_yaml(self, server_yaml_file):
        assert os.path.exists(server_yaml_file)
        assert os.path.isfile(server_yaml_file)
        server = Server.from_yaml(name=server_yaml_file)
        assert server.scheduler.lower() == "pbs"
        assert server.queue_name == "normal"
        assert server.num_hours == 24
        assert server.mem_gb == 375
        assert server.num_cores == 64
        assert server.num_gpus == 0
        assert server.num_threads == 64
        assert server.submit_command == "qsub"
        assert server.scratch_dir is None
        assert server.use_hosts is True
        assert (
            server.extra_commands == """export PATH=$HOME/bin/chemsmart:$PATH
export PATH=$HOME/bin/chemsmart/chemsmart/cli:$PATH
export PATH=$HOME/bin/chemsmart/chemsmart/scripts:$PATH
export PYTHONPATH=$HOME/bin/chemsmart:$PYTHONPATH
"""
        )




    def test_gaussian_executable(self, server_yaml_file):
        gaussian_executable = GaussianExecutable.from_servername(
            server_yaml_file
        )
        assert gaussian_executable.executable_folder == os.path.expanduser(
            "~/programs/g16"
        )
        assert gaussian_executable.local_run is True

        gaussian_conda_env = """source ~/anaconda3/etc/profile.d/conda.sh
conda activate ~/anaconda3/envs/chemsmart
"""
        assert gaussian_executable.conda_env == gaussian_conda_env

        gaussian_modules = """module purge
module load craype-x86-rome
module load libfabric/1.11.0.4.125
"""
        assert gaussian_executable.modules == gaussian_modules

        assert (
            gaussian_executable.scripts
            == 'tcsh -c "source ~/programs/g16/bsd/g16.login"\n'
        )

        gassian_envars = """export SCRATCH=~/scratch
export GAUSS_EXEDIR=~/programs/g16
export g16root=~/programs/g16

"""
        assert gaussian_executable.envars == gassian_envars




    def test_orca_executable(self, server_yaml_file):
        orca_executable = ORCAExecutable.from_servername(server_yaml_file)
        assert orca_executable.executable_folder == os.path.expanduser(
            "~/programs/orca_6_0_0"
        )
        assert orca_executable.local_run is False

        assert orca_executable.conda_env is None

        assert orca_executable.modules is None

        assert orca_executable.scripts is None

        orca_envars = """export PATH=~/programs/openmpi-4.1.6/build/bin:$PATH
export LD_LIBRARY_PATH=~/programs/openmpi-4.1.6/build/lib:$LD_LIBRARY_PATH
"""
        assert orca_executable.envars == orca_envars